General Information of the Compound
Compound ID
CP0639286
Compound Name
4'-Methyl-5-(methyl-propionyl-amino)-biphenyl-3-carboxylic acid(2-methoxy-1-methyl-ethyl)-amide
    Show/Hide
Structure
Formula
C22H28N2O3
Molecular Weight
368.477
Canonical SMILES
CCC(=O)N(C)c1cc(C(=O)NC(C)COC)cc(-c2ccc(C)cc2)c1
    Show/Hide
InChI
InChI=1S/C22H28N2O3/c1-6-21(25)24(4)20-12-18(17-9-7-15(2)8-10-17)11-19(13-20)22(26)23-16(3)14-27-5/h7-13,16H,6,14H2,1-5H3,(H,23,26)
    Show/Hide
InChIKey
IGDVZRHWLVZELA-UHFFFAOYSA-N
Physicochemical Property
logP
3.79952
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
58.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 49847698
SID: 104175946
ChEMBL ID
CHEMBL3718218
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05900, P2X purinoceptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 4466.84 nM
   TI
   LI
   LO
   TS